[gmx-users] ionize flag
silvasantosster at gmail.com
Mon Nov 26 14:34:38 CET 2018
I'm working with a system in gas-phase, where in the first simulation I use
the command mdrun -deffnm mdall -v. In the second one, it is bombarded with
X-ray using the -[yes]ionize flag gromacs 4.5.6. However, comparing the two
simulations I have observed that the values for energies are the same. So,
there is something wrong.
Could you help me!!
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